导航

HEAS Data Platform · 材料科学计算数据库

ZrTaO4

Alexandria ALEX

Alex-ID: agm002174124 · 空间群: I4_1/a (#88)

基础信息

化学式
ZrTaO4
Alex-ID
agm002174124
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
139.83
ų
晶胞参数 a
5.1483
Å
晶胞参数 b
5.1483
Å
晶胞参数 c
6.4099
Å
α 角
113.68
°
β 角
113.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTaO4
O
8.00 · 66.7%
Zr
2.00 · 16.7%
Ta
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1760
eV/atom
形成能
-3.2912
eV/atom
校正后总能量
-119.9618
eV
原始总能量
-114.3435
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0489
eV
费米能级态密度
2.8471
总磁矩
1.9856
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

Ta2O5 Ta ZrO2

计算时间

2018-06-16 01:38:30

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002174124).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002174124
data_agm002174124
_cell_length_a     5.14827
_cell_length_b     5.14827
_cell_length_c     6.40991
_cell_angle_alpha  113.67741
_cell_angle_beta   113.67741
_cell_angle_gamma  90.00000
_cell_volume       139.83471
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  O1 O 0.35361 0.88891 0.18285 1.00000
  O2 O 0.42076 0.45606 0.31715 1.00000
  O3 O 0.11109 0.17076 0.81715 1.00000
  O4 O 0.54394 0.10361 0.68285 1.00000
  O5 O 0.70606 0.64639 0.81715 1.00000
  O6 O 0.13891 0.57924 0.68285 1.00000
  O7 O 0.89639 0.86109 0.31715 1.00000
  O8 O 0.82924 0.29394 0.18285 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
获取直接链接